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NaSe_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaSe
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9985
Chi20.0287
Rwp/Wr3.8062
Statusaccepted
Valid Structures391
Candidates3346
Total Time1h 23m 18.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs1312
Refined Structures143
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 319-20: * 8 4 194 P63/mmc 3.24 4e 4f , vol=208.7 ų 0.890, -2.926, 0.027, 0.014 34.782, 0.873, 2.401, -13.1, 8.0s WP #2: spg=194, count=1, dof=2, n_wps=2, wyckoff=[['4f'], ['4e']] ID 320-1: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.593, -3.071, 0.006, 0.081 ID 321-2: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.597, -3.071, 0.005, 0.080 ID 322-3: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.683, -3.138, 0.018, 0.137 ID 323-4: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.681, -3.138, 0.018, 0.122 ID 324-5: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.684, -3.138, 0.018, 0.131 ID 325-8: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.678, -3.140, 0.017, 0.133 ID 326-9: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.678, -3.140, 0.017, 0.133 ID 327-10: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.684, -3.138, 0.018, 0.131 ID 328-11: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.681, -3.138, 0.018, 0.122 ID 329-13: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.681, -3.138, 0.018, 0.122 ID 330-14: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.683, -3.138, 0.018, 0.137 ID 331-15: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.684, -3.138, 0.018, 0.131 ID 332-17: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.597, -3.071, 0.005, 0.080 ID 333-18: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.593, -3.071, 0.006, 0.081 ID 334-19: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.683, -3.138, 0.018, 0.137 ID 335-20: * 8 4 194 P63/mmc 3.24 4f 4e , vol=208.7 ų 0.681, -3.138, 0.018, 0.122 WP #3: spg=194, count=6, dof=2, n_wps=2, wyckoff=[['4f'], ['4f']] ID 336-1: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.895, -3.007, 0.037, 0.124 39.522, 0.836, 3.100, -15.2, 15.3s ID 337-2: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.894, -3.008, 0.036, 0.079 41.629, 0.818, 3.439, -16.1, 15.6s ID 338-3: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.894, -3.008, 0.037, 0.032 41.219, 0.821, 3.372, -15.9, 16.7s ID 339-8: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.895, -3.008, 0.037, 0.034 41.251, 0.821, 3.377, -15.9, 16.4s ID 340-9: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.895, -3.008, 0.037, 0.034 41.251, 0.821, 3.377, -15.9, 16.5s ID 341-12: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.894, -3.008, 0.036, 0.052 40.309, 0.829, 3.224, -15.5, 17.0s ID 342-13: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.892, -3.001, 0.035, 0.324 41.054, 0.823, 3.344, -15.9, 15.2s ID 343-14: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.894, -3.008, 0.037, 0.032 41.219, 0.821, 3.372, -15.9, 16.5s ID 344-17: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.894, -3.008, 0.036, 0.079 41.629, 0.818, 3.439, -16.1, 15.5s ID 345-18: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.895, -3.007, 0.037, 0.124 39.522, 0.836, 3.100, -15.2, 15.2s ID 346-19: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.894, -3.008, 0.037, 0.032 41.219, 0.821, 3.372, -15.9, 16.5s ID 347-20: * 8 4 194 P63/mmc 3.24 4f 4f , vol=208.7 ų 0.892, -3.001, 0.035, 0.324 41.054, 0.823, 3.344, -15.9, 16.0s WP #4: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['2b', '2a'], ['4f']] ID 348-1: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.498, -2.423, 0.049, 0.000 ID 349-2: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.498, -2.423, 0.049, 0.000 ID 350-3: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.891, -3.062, 0.009, 0.048 26.984, 0.923, 1.445, -9.7, 11.7s [best-energy-ok] ID 351-4: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.891, -3.062, 0.009, 0.048 26.984, 0.923, 1.445, -9.7, 18.4s ID 352-5: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.891, -3.062, 0.009, 0.027 42.840, 0.807, 3.642, -16.7, 7.8s ID 353-6: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.891, -3.062, 0.009, 0.027 42.840, 0.807, 3.642, -16.7, 7.8s ID 354-7: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.891, -3.062, 0.009, 0.027 42.840, 0.807, 3.642, -16.7, 8.0s ID 355-8: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.891, -3.062, 0.009, 0.027 42.840, 0.807, 3.642, -16.7, 7.9s ID 356-9: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.891, -3.062, 0.009, 0.048 26.984, 0.923, 1.445, -9.7, 11.3s ID 357-10: * 8 3 194 P63/mmc 3.24 2b 2a 4f , vol=208.7 ų 0.891, -3.062, 0.009, 0.048 26.983, 0.923, 1.445, -9.7, 11.5s [best-energy-ok] Metrics: Wr=26.9829, R2=0.9234, Chi2=1.4448, score=-9.6970, accepted=False, E=-3.0624, dE=0.0943 Final refinement results: Wr=26.9829, R2=0.9234, Chi2=1.4448 Best structure saved to 0510/cifs/Match_NaSe_194.cif WP #5: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['4f'], ['2b', '2a']] ID 358-1: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.666, -2.891, 0.023, 0.000 ID 359-2: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.666, -2.891, 0.023, 0.000 ID 360-3: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.622, -3.230, 0.005, 0.157 ID 361-4: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.622, -3.230, 0.005, 0.157 ID 362-5: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.626, -3.230, 0.005, 0.157 ID 363-6: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.626, -3.230, 0.005, 0.157 ID 364-7: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.626, -3.230, 0.005, 0.157 ID 365-8: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.626, -3.230, 0.005, 0.157 ID 366-9: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.622, -3.230, 0.005, 0.157 ID 367-10: * 8 3 194 P63/mmc 3.24 4f 2b 2a , vol=208.7 ų 0.622, -3.230, 0.005, 0.157 WP #6: spg=194, count=4, dof=1, n_wps=3, wyckoff=[['4f'], ['2d', '2b']] ID 368-4: * 8 3 194 P63/mmc 3.24 4f 2d 2b , vol=208.7 ų 0.652, -2.761, 0.027, 0.316 ID 369-6: * 8 3 194 P63/mmc 3.24 4f 2d 2b , vol=208.7 ų 0.659, -2.765, 0.025, 0.199 ID 370-8: * 8 3 194 P63/mmc 3.24 4f 2d 2b , vol=208.7 ų 0.659, -2.765, 0.025, 0.199 ID 371-10: * 8 3 194 P63/mmc 3.24 4f 2d 2b , vol=208.7 ų 0.652, -2.761, 0.027, 0.316 WP #7: spg=194, count=4, dof=1, n_wps=3, wyckoff=[['2d', '2b'], ['4f']] ID 372-1: * 8 3 194 P63/mmc 3.24 2d 2b 4f , vol=208.7 ų 0.692, -2.462, 0.020, 0.233 ID 373-2: * 8 3 194 P63/mmc 3.24 2d 2b 4f , vol=208.7 ų 0.692, -2.462, 0.020, 0.233 ID 374-4: * 8 3 194 P63/mmc 3.24 2d 2b 4f , vol=208.7 ų 0.951, -3.047, 0.012, 0.043 21.269, 0.952, 0.898, -7.3, 2.6s ID 375-5: * 8 3 194 P63/mmc 3.24 2d 2b 4f , vol=208.7 ų 0.694, -2.457, 0.022, 0.326 ID 376-6: * 8 3 194 P63/mmc 3.24 2d 2b 4f , vol=208.7 ų 0.949, -3.047, 0.013, 0.073 21.255, 0.952, 0.897, -7.3, 3.4s ID 377-7: * 8 3 194 P63/mmc 3.24 2d 2b 4f , vol=208.7 ų 0.694, -2.457, 0.022, 0.326 ID 378-8: * 8 3 194 P63/mmc 3.24 2d 2b 4f , vol=208.7 ų 0.949, -3.047, 0.013, 0.073 21.255, 0.952, 0.897, -7.3, 3.7s ID 379-10: * 8 3 194 P63/mmc 3.24 2d 2b 4f , vol=208.7 ų 0.951, -3.047, 0.012, 0.043 21.269, 0.952, 0.898, -7.3, 2.8s WP #8: spg=194, count=8, dof=1, n_wps=3, wyckoff=[['4f'], ['2d', '2a']] ID 380-4: * 8 3 194 P63/mmc 3.24 4f 2d 2a , vol=208.7 ų 0.720, -2.806, 0.002, 0.295 70.586, 0.476, 9.887, -29.5, 10.3s ID 381-6: * 8 3 194 P63/mmc 3.24 4f 2d 2a , vol=208.7 ų 0.736, -2.815, 0.001, 0.037 69.892, 0.486, 9.694, -29.2, 11.2s ID 382-8: * 8 3 194 P63/mmc 3.24 4f 2d 2a , vol=208.7 ų 0.736, -2.815, 0.001, 0.037 69.892, 0.486, 9.694, -29.2, 11.1s ID 383-10: * 8 3 194 P63/mmc 3.24 4f 2d 2a , vol=208.7 ų 0.720, -2.806, 0.002, 0.295 70.586, 0.476, 9.887, -29.5, 10.2s WP #9: spg=194, count=8, dof=1, n_wps=3, wyckoff=[['2d', '2a'], ['4f']] ID 384-1: * 8 3 194 P63/mmc 3.24 2d 2a 4f , vol=208.7 ų 0.539, -2.681, 0.047, 0.238 ID 385-2: * 8 3 194 P63/mmc 3.24 2d 2a 4f , vol=208.7 ų 0.539, -2.681, 0.047, 0.238 ID 386-4: * 8 3 194 P63/mmc 3.24 2d 2a 4f , vol=208.7 ų 0.974, -3.229, 0.000, 0.069 3.970, 0.998, 0.031, -0.1, 2.7s [best-energy-ok] ID 387-5: * 8 3 194 P63/mmc 3.24 2d 2a 4f , vol=208.7 ų 0.542, -2.675, 0.051, 0.307 ID 388-6: * 8 3 194 P63/mmc 3.24 2d 2a 4f , vol=208.7 ų 0.974, -3.229, 0.000, 0.073 3.806, 0.998, 0.029, -0.0, 3.1s [best-energy-ok] ID 389-7: * 8 3 194 P63/mmc 3.24 2d 2a 4f , vol=208.7 ų 0.542, -2.675, 0.051, 0.307 ID 390-8: * 8 3 194 P63/mmc 3.24 2d 2a 4f , vol=208.7 ų 0.974, -3.229, 0.000, 0.073 3.806, 0.998, 0.029, -0.0, 2.6s ID 391-10: * 8 3 194 P63/mmc 3.24 2d 2a 4f , vol=208.7 ų 0.974, -3.229, 0.000, 0.069 3.970, 0.998, 0.031, -0.1, 2.7s Metrics: Wr=3.8062, R2=0.9985, Chi2=0.0287, score=-0.0305, accepted=True, E=-3.2292, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.8062, R2=0.9985, Chi2=0.0287 Best structure saved to 0510/cifs/Match_NaSe_194.cif Accepted solution: spg=194, Wr=3.8062, R2=0.9985, Chi2=0.0287, score=-0.0305, E=-3.2292, dE=0.0006, Good fit found early: spg=194, R2=0.9985, Chi2=0.0287, dE_global=0.0006. Stopping search after pair 17/1312 and 9 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 31.9s 2) Structure inference: 1h 6m 46.9s Total: 1h 23m 18.8s Best solution: spg=194, Wr=3.8062, R2=0.9985, Chi2=0.0287, score=-0.0305, E=-3.2292, dE=0.0006, Return best result in spg=194. Best inferred-SG score observed: -0.0305